N-[2-(1H-imidazol-4-yl)ethyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase ID: 217845
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1nc[nH]c1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCc1nc[nH]c1)c(=O)o2
• InChI: InChI=1S/C24H29N3O5/c1-14-16(5-6-20(28)26-10-8-15-12-25-13-27-15)23(29)31-22-17-7-9-24(2,3)32-18(17)11-19(30-4)21(14)22/h11-13H,5-10H2,1-4H3,(H,25,27)(H,26,28)
• InChIKey: QVOOQSAACGXFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164273755
• PubChem CID: 16407836

CALCULATED PROPERTIES

• Acid pKa: 13.096438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4655873
• LogD (pH = 7.4): 2.2026608
• Log P: 2.2546878
• Molar Refractivity: 119.4126 cm^3
• Polarizability: 45.98918 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds